Argitalpenak (78) ALFREDO SANCHEZ DE MERAS argitalpenak

2024

  1. The Emergence of the Hexagonal Lattice in Two-Dimensional Wigner Fragments

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 13, pp. 3571-3575

2023

  1. Development of accurate potentials for the physisorption of water on graphene

    Journal of Chemical Physics, Vol. 158, Núm. 2

2021

  1. Grand canonical monte carlo simulations to determine the optimal interlayer distance of a graphene slit-shaped pore for adsorption of methane, hydrogen and their equimolar mixture

    Nanomaterials, Vol. 11, Núm. 10

2019

  1. Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies

    Journal of Physical Chemistry C, Vol. 123, Núm. 46, pp. 28035-28047

  2. Molecular dynamics of CH4/N2 mixtures on a flexible graphene layer: Adsorption and selectivity case study

    Frontiers in Chemistry, Vol. 7, Núm. JUN

2018

  1. Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

    ChemPhysChem, Vol. 19, Núm. 6, pp. 774-783

  2. Nitrogen gas on graphene: Pairwise interaction potentials

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  3. Potential models for the simulation of methane adsorption on graphene: Development and CCSD(T) benchmarks

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 39, pp. 25518-25530

2017

  1. Modelization of the H 2 adsorption on graphene and molecular dynamics simulation

    Theoretical Chemistry Accounts, Vol. 136, Núm. 8

2016

  1. MP2 Study of Physisorption of Molecular Hydrogen onto Defective Nanotubes: Cooperative Effect in Stone-Wales Defects

    Journal of Physical Chemistry A, Vol. 120, Núm. 27, pp. 4951-4960

2015

  1. π-Ring currents in doped coronenes with nitrogen and boron: Diatropic-paratropic duality

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 38, pp. 24885-24894

2014

  1. Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

    Journal of Chemical Physics, Vol. 140, Núm. 10

  2. Energy interactions in amyloid-like fibrils from NNQQNY

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 9, pp. 4369-4377

  3. Multi-level coupled cluster theory

    Journal of Chemical Physics, Vol. 141, Núm. 22

  4. Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: Coronene as a case study

    RSC Advances, Vol. 4, Núm. 97, pp. 54447-54453

  5. The Dalton quantum chemistry program system

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Núm. 3, pp. 269-284

2011

  1. Cholesky decomposition techniques in electronic structure theory

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 301-343

  2. Electronic spectrum of F2CO: Theoretical calculations of vertical excitation energies and intensities

    Theoretical Chemistry Accounts, Vol. 129, Núm. 1, pp. 53-61

  3. The CCSD(T) model with Cholesky decomposition of orbital energy denominators

    International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 349-355

  4. The electronic spectrum of SiH 4: Jahn-Teller Rydberg series

    Journal of Chemical Physics, Vol. 135, Núm. 21